3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide

C21H19ClN4O2S2 — CID 1179276

IUPAC3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1
InChIInChI=1S/C21H19ClN4O2S2/c1-2-28-17-9-7-16(8-10-17)23-19(27)11-12-29-20-24-25-21-26(20)18(13-30-21)14-3-5-15(22)6-4-14/h3-10,13H,2,11-12H2,1H3,(H,23,27)
InChIKeyKTXCVTVZRGMCHC-UHFFFAOYSA-N
MW459.00 g/mol
LogP5.63
Rot. Bonds8

About 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide

3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide (PubChem CID 1179276) has the molecular formula C21H19ClN4O2S2 and a molecular weight of 459.00 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
PubChem CID1179276
Molecular FormulaC21H19ClN4O2S2
Molecular Weight459.00 g/mol
Exact Mass458.06
IUPAC Name3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1
InChIInChI=1S/C21H19ClN4O2S2/c1-2-28-17-9-7-16(8-10-17)23-19(27)11-12-29-20-24-25-21-26(20)18(13-30-21)14-3-5-15(22)6-4-14/h3-10,13H,2,11-12H2,1H3,(H,23,27)
InChIKeyKTXCVTVZRGMCHC-UHFFFAOYSA-N
XLogP5.63
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.00
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-Acetylamino-phenyl)-2-[5-(2,5-dimethoxy-phenyl)-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645313
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1085106
N-(3-methoxyphenyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281415
2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 1281418
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-methoxyanilino)-4,5-dimethylimidazol-2-yl]sulfanylacetamide
CID 54613443
2-[5-(4-Chloro-phenyl)-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiazol-2-yl-acetamide
CID 1130201
N-(4-ethoxyphenyl)-2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamide
CID 1179262
2-{5-[(4-Ethoxy-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 3138233
2-{[5-(4-Chlorophenyl)-[1,2,4]triazolo[3,4-B][1,3]thiazol-3-YL]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 4186484
2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 1304932
2-{4-[(4-Chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-1-YL}-N-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16015303
3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 46193012

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide (CID 1179276) is 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)CCSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The InChIKey is KTXCVTVZRGMCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S2/c1-2-28-17-9-7-16(8-10-17)23-19(27)11-12-29-20-24-25-21-26(20)18(13-30-21)14-3-5-15(22)6-4-14/h3-10,13H,2,11-12H2,1H3,(H,23,27).
What are the key properties of 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide?
3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide has a molecular weight of 459.00 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 1179276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).